
 CHEMBL3358014

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.0851    0.2486   -0.0099 C   0  0  0  0  0
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    4.0683    2.8059   -1.2046 N   0  0  0  0  0
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    4.5390    4.1748    0.7258 C   0  0  0  0  0
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    3.8132    1.8909    0.9450 N   0  0  0  0  0
    4.9339    5.3997    1.1624 O   0  0  0  0  0
    4.9885    5.5762    2.5816 C   0  0  0  0  0
    5.3230    7.0063    2.9295 C   0  0  0  0  0
    4.8551    7.5370    4.1375 C   0  0  0  0  0
    5.1378    8.8419    4.5231 C   0  0  0  0  0
    5.9322    9.6317    3.6930 C   0  0  0  0  0
    6.4282    9.1272    2.4877 C   0  0  0  0  0
    6.1290    7.8133    2.1124 C   0  0  0  0  0
    6.2698   11.3082    4.1699 S   0  0  0  0  0
    7.0800   11.9084    3.1276 O   0  0  0  0  0
    5.0027   11.8955    4.5639 O   0  0  0  0  0
    7.2847   11.1469    5.6153 C   0  0  0  0  0
    4.1132    6.7748    4.9540 F   0  0  0  0  0
    1.9418   -2.9914   -2.6576 C   0  0  0  0  0
    2.2379   -3.4601   -3.8466 N   0  0  0  0  0
    1.7463   -4.7421   -3.8007 C   0  0  0  0  0
    1.1208   -5.0572   -2.6591 N   0  0  0  0  0
    1.2542   -3.8998   -1.8947 O   0  0  0  0  0
    1.8738   -5.6951   -4.9498 C   0  0  0  0  0
    3.1337   -5.4226   -5.7788 C   0  0  0  0  0
    1.8752   -7.1625   -4.5055 C   0  0  0  0  0
    1.0696    1.2533    0.4245 H   0  0  0  0  0
    0.4737   -0.3963    0.6306 H   0  0  0  0  0
    0.5964    0.3045   -0.9878 H   0  0  0  0  0
    2.9222   -0.3767    0.9069 H   0  0  0  0  0
    1.7770   -2.3347   -0.1059 H   0  0  0  0  0
    3.4934   -2.1961   -0.5063 H   0  0  0  0  0
    4.1203   -1.3156   -2.8972 H   0  0  0  0  0
    2.7756   -0.8794   -3.9676 H   0  0  0  0  0
    3.9005    1.0764   -2.9440 H   0  0  0  0  0
    2.1627    1.0290   -2.6058 H   0  0  0  0  0
    4.6857    4.7667   -1.3298 H   0  0  0  0  0
    4.2314    3.0668    2.5564 H   0  0  0  0  0
    5.7634    4.9276    3.0084 H   0  0  0  0  0
    4.0100    5.3293    3.0116 H   0  0  0  0  0
    4.7249    9.2240    5.4515 H   0  0  0  0  0
    7.0354    9.7467    1.8294 H   0  0  0  0  0
    6.5186    7.4292    1.1710 H   0  0  0  0  0
    6.7184   10.6416    6.3996 H   0  0  0  0  0
    7.5582   12.1502    5.9495 H   0  0  0  0  0
    8.1837   10.5830    5.3596 H   0  0  0  0  0
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    2.7028   -7.3702   -3.8174 H   0  0  0  0  0
    1.9741   -7.8321   -5.3666 H   0  0  0  0  0
    0.9421   -7.4236   -3.9937 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
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  4 27  1  0  0  0
  5  6  1  0  0  0
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  6 43  1  0  0  0
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  7  8  1  0  0  0
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  8  9  2  0  0  0
  9 10  1  0  0  0
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 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3358014

>  <PubChem CID>
118722587

>  <Formula>
C22H27FN6O4S

>  <Molecular Weight>
490.554000

>  <IUPAC Name>
5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)S(=O)(=O)C)F)C4=NC(=NO4)C(C)C

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)S(=O)(=O)C)F)C4=NC(=NO4)C(C)C

>  <InChI Std. ID>
InChI=1S/C22H27FN6O4S/c1-14(2)20-26-22(33-27-20)28-7-8-29(15(3)12-28)21-24-10-17(11-25-21)32-13-16-5-6-18(9-19(16)23)34(4,30)31/h5-6,9-11,14-15H,7-8,12-13H2,1-4H3/t15-/m1/s1

>  <InChI Key>
HCOCJWJTYDDBRV-OAHLLOKOSA-N

